Molecule SMILES: OC12CC1CC1NC1C2
Rotational constants A, B, C (GHz): 2.98036, 1.4765, 1.21004
Dipole moment mu (Debye): 0.7074
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1079.7553
Zero-point vibrational energy (Hartree): 0.173028
Internal energy at 0 K (Hartree): -403.114006
Internal energy at 298.15 K (Hartree): -403.1063
Enthalpy at 298.15 K (Hartree): -403.105355
Free energy at 298.15 K (Hartree): -403.145752
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1904.5895889311
Atomization energy at 298.15 K (kcal/mol): -1917.5294520201
Atomization enthalpy at 298.15 K (kcal/mol): -1928.790728534
Atomization free energy at 298.15 K (kcal/mol): -1768.2620036631