Molecule SMILES: CC1C2C3NC3CC12O
Rotational constants A, B, C (GHz): 2.34844, 1.73649, 1.34135
Dipole moment mu (Debye): 0.785
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1042.219
Zero-point vibrational energy (Hartree): 0.171877
Internal energy at 0 K (Hartree): -403.109074
Internal energy at 298.15 K (Hartree): -403.100839
Enthalpy at 298.15 K (Hartree): -403.099895
Free energy at 298.15 K (Hartree): -403.141288
Heat capacity at 298.15 K (cal/mol K): 33.022
Atomization energy at 0 K (kcal/mol): -1901.4947145431
Atomization energy at 298.15 K (kcal/mol): -1914.1026253711
Atomization enthalpy at 298.15 K (kcal/mol): -1925.364529394
Atomization free energy at 298.15 K (kcal/mol): -1765.460803487