Molecule SMILES: O=C1NC2CC12C#C
Rotational constants A, B, C (GHz): 3.43089, 1.96321, 1.44751
Dipole moment mu (Debye): 3.7536
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 841.3095
Zero-point vibrational energy (Hartree): 0.094933
Internal energy at 0 K (Hartree): -361.419039
Internal energy at 298.15 K (Hartree): -361.412152
Enthalpy at 298.15 K (Hartree): -361.411208
Free energy at 298.15 K (Hartree): -361.44998
Heat capacity at 298.15 K (cal/mol K): 26.321
Atomization energy at 0 K (kcal/mol): -1373.367452418
Atomization energy at 298.15 K (kcal/mol): -1380.600748661
Atomization enthalpy at 298.15 K (kcal/mol): -1387.712308158
Atomization free energy at 298.15 K (kcal/mol): -1285.774726126