Molecule SMILES: CCC1C(C)N1CC#C
Rotational constants A, B, C (GHz): 3.41977, 0.88604, 0.80676
Dipole moment mu (Debye): 1.7123
Isotropic polarizability alpha (Bohr^3): 88.88
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1526.6916
Zero-point vibrational energy (Hartree): 0.191193
Internal energy at 0 K (Hartree): -367.14704
Internal energy at 298.15 K (Hartree): -367.136337
Enthalpy at 298.15 K (Hartree): -367.135393
Free energy at 298.15 K (Hartree): -367.183364
Heat capacity at 298.15 K (cal/mol K): 38.814
Atomization energy at 0 K (kcal/mol): -2061.651954086
Atomization energy at 298.15 K (kcal/mol): -2074.4889056991
Atomization enthalpy at 298.15 K (kcal/mol): -2086.936801732
Atomization free energy at 298.15 K (kcal/mol): -1915.08216692