Molecule SMILES: CC1(O)C2C3N2CC13C
Rotational constants A, B, C (GHz): 2.27077, 1.86327, 1.57377
Dipole moment mu (Debye): 1.4951
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 984.5466
Zero-point vibrational energy (Hartree): 0.169646
Internal energy at 0 K (Hartree): -403.084103
Internal energy at 298.15 K (Hartree): -403.075535
Enthalpy at 298.15 K (Hartree): -403.074591
Free energy at 298.15 K (Hartree): -403.116342
Heat capacity at 298.15 K (cal/mol K): 34.212
Atomization energy at 0 K (kcal/mol): -1885.8251873041
Atomization energy at 298.15 K (kcal/mol): -1898.224137635
Atomization enthalpy at 298.15 K (kcal/mol): -1909.486041658
Atomization free energy at 298.15 K (kcal/mol): -1749.806963973