Molecule SMILES: CC12C3CN3C1(C)C2O
Rotational constants A, B, C (GHz): 2.45479, 1.64227, 1.34058
Dipole moment mu (Debye): 0.6911
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2904
Electronic spatial extent r2 (Bohr^2): 1056.7636
Zero-point vibrational energy (Hartree): 0.16956
Internal energy at 0 K (Hartree): -403.087121
Internal energy at 298.15 K (Hartree): -403.078134
Enthalpy at 298.15 K (Hartree): -403.07719
Free energy at 298.15 K (Hartree): -403.11997
Heat capacity at 298.15 K (cal/mol K): 34.8
Atomization energy at 0 K (kcal/mol): -1887.7190094661
Atomization energy at 298.15 K (kcal/mol): -1899.855033526
Atomization enthalpy at 298.15 K (kcal/mol): -1911.116937549
Atomization free energy at 298.15 K (kcal/mol): -1752.0835666251