Molecule SMILES: CC#CC12CC1C1NC21
Rotational constants A, B, C (GHz): 4.61119, 0.9038, 0.84306
Dipole moment mu (Debye): 1.6642
Isotropic polarizability alpha (Bohr^3): 87.74
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1425.8226
Zero-point vibrational energy (Hartree): 0.14672
Internal energy at 0 K (Hartree): -364.702822
Internal energy at 298.15 K (Hartree): -364.694235
Enthalpy at 298.15 K (Hartree): -364.693291
Free energy at 298.15 K (Hartree): -364.73781
Heat capacity at 298.15 K (cal/mol K): 32.121
Atomization energy at 0 K (kcal/mol): -1783.5864009521
Atomization energy at 298.15 K (kcal/mol): -1794.1969506331
Atomization enthalpy at 298.15 K (kcal/mol): -1804.272862646
Atomization free energy at 298.15 K (kcal/mol): -1662.9201853061