Molecule SMILES: COC1(C)C2NC2C1O
Rotational constants A, B, C (GHz): 2.36438, 1.58071, 1.34789
Dipole moment mu (Debye): 2.4258
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1070.7658
Zero-point vibrational energy (Hartree): 0.169805
Internal energy at 0 K (Hartree): -440.225519
Internal energy at 298.15 K (Hartree): -440.216481
Enthalpy at 298.15 K (Hartree): -440.215536
Free energy at 298.15 K (Hartree): -440.25861
Heat capacity at 298.15 K (cal/mol K): 34.902
Atomization energy at 0 K (kcal/mol): -1837.8891472851
Atomization energy at 298.15 K (kcal/mol): -1849.992540877
Atomization enthalpy at 298.15 K (kcal/mol): -1861.253817391
Atomization free energy at 298.15 K (kcal/mol): -1702.1495379501