Molecule SMILES: O=CC1NC2(CC12)C#C
Rotational constants A, B, C (GHz): 5.30758, 0.92259, 0.86533
Dipole moment mu (Debye): 2.7297
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1304.5723
Zero-point vibrational energy (Hartree): 0.122397
Internal energy at 0 K (Hartree): -400.668339
Internal energy at 298.15 K (Hartree): -400.659914
Enthalpy at 298.15 K (Hartree): -400.65897
Free energy at 298.15 K (Hartree): -400.701809
Heat capacity at 298.15 K (cal/mol K): 31.433
Atomization energy at 0 K (kcal/mol): -1625.614775256
Atomization energy at 298.15 K (kcal/mol): -1634.5492483981
Atomization enthalpy at 298.15 K (kcal/mol): -1643.439168401
Atomization free energy at 298.15 K (kcal/mol): -1517.1109390481