Molecule SMILES: O=C1C2NC2C1C#C
Rotational constants A, B, C (GHz): 3.22394, 2.01475, 1.44148
Dipole moment mu (Debye): 3.8176
Isotropic polarizability alpha (Bohr^3): 65.14
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 843.4631
Zero-point vibrational energy (Hartree): 0.094296
Internal energy at 0 K (Hartree): -361.386944
Internal energy at 298.15 K (Hartree): -361.379966
Enthalpy at 298.15 K (Hartree): -361.379022
Free energy at 298.15 K (Hartree): -361.418234
Heat capacity at 298.15 K (cal/mol K): 26.11
Atomization energy at 0 K (kcal/mol): -1353.227551063
Atomization energy at 298.15 K (kcal/mol): -1360.4037439871
Atomization enthalpy at 298.15 K (kcal/mol): -1367.515303484
Atomization free energy at 298.15 K (kcal/mol): -1265.853825412