Molecule SMILES: O=C1C2C3N1CC23C#C
Rotational constants A, B, C (GHz): 4.63232, 1.21994, 1.14397
Dipole moment mu (Debye): 3.8144
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1044.3031
Zero-point vibrational energy (Hartree): 0.100222
Internal energy at 0 K (Hartree): -399.460684
Internal energy at 298.15 K (Hartree): -399.453556
Enthalpy at 298.15 K (Hartree): -399.452612
Free energy at 298.15 K (Hartree): -399.492253
Heat capacity at 298.15 K (cal/mol K): 27.719
Atomization energy at 0 K (kcal/mol): -1495.652013775
Atomization energy at 298.15 K (kcal/mol): -1503.6232606021
Atomization enthalpy at 298.15 K (kcal/mol): -1511.327188595
Atomization free energy at 298.15 K (kcal/mol): -1399.3262447301