Molecule SMILES: NC1=COC=C1C1CN1
Rotational constants A, B, C (GHz): 2.92982, 1.38593, 0.99243
Dipole moment mu (Debye): 2.3063
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1159.5523
Zero-point vibrational energy (Hartree): 0.138018
Internal energy at 0 K (Hartree): -417.993227
Internal energy at 298.15 K (Hartree): -417.985055
Enthalpy at 298.15 K (Hartree): -417.984111
Free energy at 298.15 K (Hartree): -418.027012
Heat capacity at 298.15 K (cal/mol K): 30.665
Atomization energy at 0 K (kcal/mol): -1680.53812799
Atomization energy at 298.15 K (kcal/mol): -1690.519286144
Atomization enthalpy at 298.15 K (kcal/mol): -1700.002202152
Atomization free energy at 298.15 K (kcal/mol): -1565.238369312