Molecule SMILES: O=CNC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.38367, 1.06413, 1.03025
Dipole moment mu (Debye): 3.7493
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1197.9738
Zero-point vibrational energy (Hartree): 0.149466
Internal energy at 0 K (Hartree): -401.922944
Internal energy at 298.15 K (Hartree): -401.915452
Enthalpy at 298.15 K (Hartree): -401.914508
Free energy at 298.15 K (Hartree): -401.955778
Heat capacity at 298.15 K (cal/mol K): 29.001
Atomization energy at 0 K (kcal/mol): -1785.039084287
Atomization energy at 298.15 K (kcal/mol): -1796.3361288141
Atomization enthalpy at 298.15 K (kcal/mol): -1806.412040827
Atomization free energy at 298.15 K (kcal/mol): -1662.765190583