Molecule SMILES: N#CCC12CC(CC1)O2
Rotational constants A, B, C (GHz): 3.61729, 1.20067, 1.10577
Dipole moment mu (Debye): 4.9499
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1137.5522
Zero-point vibrational energy (Hartree): 0.149106
Internal energy at 0 K (Hartree): -401.949266
Internal energy at 298.15 K (Hartree): -401.94159
Enthalpy at 298.15 K (Hartree): -401.940646
Free energy at 298.15 K (Hartree): -401.981804
Heat capacity at 298.15 K (cal/mol K): 29.77
Atomization energy at 0 K (kcal/mol): -1801.5563761851
Atomization energy at 298.15 K (kcal/mol): -1812.7379590561
Atomization enthalpy at 298.15 K (kcal/mol): -1822.813871069
Atomization free energy at 298.15 K (kcal/mol): -1679.096739817