Molecule SMILES: COC1(C)C2NC2C1C
Rotational constants A, B, C (GHz): 2.12577, 1.51192, 1.4333
Dipole moment mu (Debye): 2.4045
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1121.8444
Zero-point vibrational energy (Hartree): 0.192329
Internal energy at 0 K (Hartree): -404.296941
Internal energy at 298.15 K (Hartree): -404.287159
Enthalpy at 298.15 K (Hartree): -404.286215
Free energy at 298.15 K (Hartree): -404.331144
Heat capacity at 298.15 K (cal/mol K): 36.852
Atomization energy at 0 K (kcal/mol): -2019.0403279321
Atomization energy at 298.15 K (kcal/mol): -2032.4545878251
Atomization enthalpy at 298.15 K (kcal/mol): -2044.902483858
Atomization free energy at 298.15 K (kcal/mol): -1870.8835705051