Molecule SMILES: CC1(O)C2CC2C2NC12
Rotational constants A, B, C (GHz): 2.41643, 1.73937, 1.50576
Dipole moment mu (Debye): 1.6831
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 996.8135
Zero-point vibrational energy (Hartree): 0.171714
Internal energy at 0 K (Hartree): -403.114604
Internal energy at 298.15 K (Hartree): -403.106597
Enthalpy at 298.15 K (Hartree): -403.105653
Free energy at 298.15 K (Hartree): -403.146363
Heat capacity at 298.15 K (cal/mol K): 33.023
Atomization energy at 0 K (kcal/mol): -1904.9648393131
Atomization energy at 298.15 K (kcal/mol): -1917.7158221931
Atomization enthalpy at 298.15 K (kcal/mol): -1928.977726216
Atomization free energy at 298.15 K (kcal/mol): -1768.645411662