Molecule SMILES: C1C2CC1CN=COC2
Rotational constants A, B, C (GHz): 2.5374, 1.96163, 1.43548
Dipole moment mu (Debye): 1.4273
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 967.8979
Zero-point vibrational energy (Hartree): 0.17376
Internal energy at 0 K (Hartree): -403.112091
Internal energy at 298.15 K (Hartree): -403.104996
Enthalpy at 298.15 K (Hartree): -403.104051
Free energy at 298.15 K (Hartree): -403.143025
Heat capacity at 298.15 K (cal/mol K): 29.76
Atomization energy at 0 K (kcal/mol): -1903.3879091961
Atomization energy at 298.15 K (kcal/mol): -1916.7111802841
Atomization enthalpy at 298.15 K (kcal/mol): -1927.972456798
Atomization free energy at 298.15 K (kcal/mol): -1766.5507866201