Molecule SMILES: CC1(C)C2NC3C2OC13
Rotational constants A, B, C (GHz): 2.58287, 2.01846, 1.54001
Dipole moment mu (Debye): 1.2009
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 945.26
Zero-point vibrational energy (Hartree): 0.172114
Internal energy at 0 K (Hartree): -403.088084
Internal energy at 298.15 K (Hartree): -403.080577
Enthalpy at 298.15 K (Hartree): -403.079633
Free energy at 298.15 K (Hartree): -403.119391
Heat capacity at 298.15 K (cal/mol K): 31.188
Atomization energy at 0 K (kcal/mol): -1888.323300633
Atomization energy at 298.15 K (kcal/mol): -1901.3880380131
Atomization enthalpy at 298.15 K (kcal/mol): -1912.649942036
Atomization free energy at 298.15 K (kcal/mol): -1751.720238914