Molecule SMILES: CC1C2C3C1C2N3C=O
Rotational constants A, B, C (GHz): 4.86426, 1.06208, 0.99169
Dipole moment mu (Debye): 4.2074
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1226.2347
Zero-point vibrational energy (Hartree): 0.147251
Internal energy at 0 K (Hartree): -401.877169
Internal energy at 298.15 K (Hartree): -401.869443
Enthalpy at 298.15 K (Hartree): -401.868499
Free energy at 298.15 K (Hartree): -401.909534
Heat capacity at 298.15 K (cal/mol K): 29.669
Atomization energy at 0 K (kcal/mol): -1756.314859812
Atomization energy at 298.15 K (kcal/mol): -1767.4650672331
Atomization enthalpy at 298.15 K (kcal/mol): -1777.540979246
Atomization free energy at 298.15 K (kcal/mol): -1633.7466643871