Molecule SMILES: CC1N=COC1C1CC1
Rotational constants A, B, C (GHz): 2.98324, 1.29574, 0.98831
Dipole moment mu (Debye): 1.9446
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1228.9539
Zero-point vibrational energy (Hartree): 0.172084
Internal energy at 0 K (Hartree): -403.153706
Internal energy at 298.15 K (Hartree): -403.145186
Enthalpy at 298.15 K (Hartree): -403.144242
Free energy at 298.15 K (Hartree): -403.187651
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1929.501696231
Atomization energy at 298.15 K (kcal/mol): -1941.9307669941
Atomization enthalpy at 298.15 K (kcal/mol): -1953.192671017
Atomization free energy at 298.15 K (kcal/mol): -1794.554003254