Molecule SMILES: O=C1C2NC1C1CC2C1
Rotational constants A, B, C (GHz): 3.01463, 1.8114, 1.63673
Dipole moment mu (Debye): 3.6753
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 892.016
Zero-point vibrational energy (Hartree): 0.151321
Internal energy at 0 K (Hartree): -401.898072
Internal energy at 298.15 K (Hartree): -401.891798
Enthalpy at 298.15 K (Hartree): -401.890854
Free energy at 298.15 K (Hartree): -401.928395
Heat capacity at 298.15 K (cal/mol K): 27.011
Atomization energy at 0 K (kcal/mol): -1769.431680439
Atomization energy at 298.15 K (kcal/mol): -1781.493030928
Atomization enthalpy at 298.15 K (kcal/mol): -1791.568942941
Atomization free energy at 298.15 K (kcal/mol): -1645.5821116361