Molecule SMILES: NC1=COC(=C1)C1CO1
Rotational constants A, B, C (GHz): 5.74297, 0.93951, 0.85342
Dipole moment mu (Debye): 2.0701
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1323.4555
Zero-point vibrational energy (Hartree): 0.124968
Internal energy at 0 K (Hartree): -437.879274
Internal energy at 298.15 K (Hartree): -437.871249
Enthalpy at 298.15 K (Hartree): -437.870304
Free energy at 298.15 K (Hartree): -437.912268
Heat capacity at 298.15 K (cal/mol K): 29.992
Atomization energy at 0 K (kcal/mol): -1621.3025334081
Atomization energy at 298.15 K (kcal/mol): -1630.487382641
Atomization enthalpy at 298.15 K (kcal/mol): -1639.376675135
Atomization free energy at 298.15 K (kcal/mol): -1512.243979244