Molecule SMILES: NC1=COC=C1C1CO1
Rotational constants A, B, C (GHz): 2.95997, 1.31715, 0.96808
Dipole moment mu (Debye): 2.4876
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1176.2222
Zero-point vibrational energy (Hartree): 0.125025
Internal energy at 0 K (Hartree): -437.875379
Internal energy at 298.15 K (Hartree): -437.867315
Enthalpy at 298.15 K (Hartree): -437.866371
Free energy at 298.15 K (Hartree): -437.908598
Heat capacity at 298.15 K (cal/mol K): 29.93
Atomization energy at 0 K (kcal/mol): -1618.8583858531
Atomization energy at 298.15 K (kcal/mol): -1628.018762235
Atomization enthalpy at 298.15 K (kcal/mol): -1636.908682238
Atomization free energy at 298.15 K (kcal/mol): -1509.941021214