Molecule SMILES: CC1COCC2NC12C
Rotational constants A, B, C (GHz): 2.1834, 1.74331, 1.20035
Dipole moment mu (Debye): 2.0544
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 1133.5654
Zero-point vibrational energy (Hartree): 0.195608
Internal energy at 0 K (Hartree): -404.338027
Internal energy at 298.15 K (Hartree): -404.329277
Enthalpy at 298.15 K (Hartree): -404.328333
Free energy at 298.15 K (Hartree): -404.370836
Heat capacity at 298.15 K (cal/mol K): 34.549
Atomization energy at 0 K (kcal/mol): -2044.8221627061
Atomization energy at 298.15 K (kcal/mol): -2058.884011887
Atomization enthalpy at 298.15 K (kcal/mol): -2071.33190792
Atomization free energy at 298.15 K (kcal/mol): -1895.790657733