Molecule SMILES: CC12CN1CCC1OC21
Rotational constants A, B, C (GHz): 2.48886, 1.80766, 1.33053
Dipole moment mu (Debye): 1.1566
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1032.0051
Zero-point vibrational energy (Hartree): 0.172301
Internal energy at 0 K (Hartree): -403.114616
Internal energy at 298.15 K (Hartree): -403.106845
Enthalpy at 298.15 K (Hartree): -403.1059
Free energy at 298.15 K (Hartree): -403.146364
Heat capacity at 298.15 K (cal/mol K): 31.482
Atomization energy at 0 K (kcal/mol): -1904.9723694211
Atomization energy at 298.15 K (kcal/mol): -1917.8714444251
Atomization enthalpy at 298.15 K (kcal/mol): -1929.132720939
Atomization free energy at 298.15 K (kcal/mol): -1768.646039171