Molecule SMILES: O=C1NC2C3CC(C3)C12
Rotational constants A, B, C (GHz): 3.62321, 1.53599, 1.39426
Dipole moment mu (Debye): 3.7863
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 962.8174
Zero-point vibrational energy (Hartree): 0.15143
Internal energy at 0 K (Hartree): -401.956791
Internal energy at 298.15 K (Hartree): -401.950254
Enthalpy at 298.15 K (Hartree): -401.949309
Free energy at 298.15 K (Hartree): -401.987566
Heat capacity at 298.15 K (cal/mol K): 27.328
Atomization energy at 0 K (kcal/mol): -1806.27838141
Atomization energy at 298.15 K (kcal/mol): -1818.174697032
Atomization enthalpy at 298.15 K (kcal/mol): -1828.249981536
Atomization free energy at 298.15 K (kcal/mol): -1682.7124466751