Molecule SMILES: O=C1C2N3C1CC23C#C
Rotational constants A, B, C (GHz): 4.6368, 1.22433, 1.12167
Dipole moment mu (Debye): 2.7462
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1052.7387
Zero-point vibrational energy (Hartree): 0.100306
Internal energy at 0 K (Hartree): -399.468451
Internal energy at 298.15 K (Hartree): -399.461329
Enthalpy at 298.15 K (Hartree): -399.460385
Free energy at 298.15 K (Hartree): -399.499969
Heat capacity at 298.15 K (cal/mol K): 27.693
Atomization energy at 0 K (kcal/mol): -1500.525876178
Atomization energy at 298.15 K (kcal/mol): -1508.500888059
Atomization enthalpy at 298.15 K (kcal/mol): -1516.204816052
Atomization free energy at 298.15 K (kcal/mol): -1404.168104174