Molecule SMILES: NC1=COC(=C1)C1CN1
Rotational constants A, B, C (GHz): 5.65402, 0.94617, 0.86171
Dipole moment mu (Debye): 2.241
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.1914
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1332.1753
Zero-point vibrational energy (Hartree): 0.137935
Internal energy at 0 K (Hartree): -418.000314
Internal energy at 298.15 K (Hartree): -417.992205
Enthalpy at 298.15 K (Hartree): -417.991261
Free energy at 298.15 K (Hartree): -418.033304
Heat capacity at 298.15 K (cal/mol K): 30.748
Atomization energy at 0 K (kcal/mol): -1684.985284273
Atomization energy at 298.15 K (kcal/mol): -1695.005975494
Atomization enthalpy at 298.15 K (kcal/mol): -1704.488891502
Atomization free energy at 298.15 K (kcal/mol): -1569.18665594