Molecule SMILES: CC12CN1CC1CC21O
Rotational constants A, B, C (GHz): 2.22014, 2.02713, 1.37325
Dipole moment mu (Debye): 2.1055
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1012.118
Zero-point vibrational energy (Hartree): 0.171003
Internal energy at 0 K (Hartree): -403.110187
Internal energy at 298.15 K (Hartree): -403.10198
Enthalpy at 298.15 K (Hartree): -403.101036
Free energy at 298.15 K (Hartree): -403.142172
Heat capacity at 298.15 K (cal/mol K): 33.383
Atomization energy at 0 K (kcal/mol): -1902.19313206
Atomization energy at 298.15 K (kcal/mol): -1914.8186131401
Atomization enthalpy at 298.15 K (kcal/mol): -1926.080517163
Atomization free energy at 298.15 K (kcal/mol): -1766.0155214431