Molecule SMILES: CC12CN1C1CC21C#C
Rotational constants A, B, C (GHz): 2.75455, 1.65213, 1.19396
Dipole moment mu (Debye): 1.1685
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1059.5496
Zero-point vibrational energy (Hartree): 0.145883
Internal energy at 0 K (Hartree): -364.698138
Internal energy at 298.15 K (Hartree): -364.689832
Enthalpy at 298.15 K (Hartree): -364.688888
Free energy at 298.15 K (Hartree): -364.730459
Heat capacity at 298.15 K (cal/mol K): 33.054
Atomization energy at 0 K (kcal/mol): -1780.647148796
Atomization energy at 298.15 K (kcal/mol): -1791.4340285061
Atomization enthalpy at 298.15 K (kcal/mol): -1801.509940519
Atomization free energy at 298.15 K (kcal/mol): -1658.307366647