Molecule SMILES: CC1=C(C)C(O)C2NC12
Rotational constants A, B, C (GHz): 2.12441, 1.83265, 1.1181
Dipole moment mu (Debye): 2.4796
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1137.9804
Zero-point vibrational energy (Hartree): 0.171099
Internal energy at 0 K (Hartree): -403.140502
Internal energy at 298.15 K (Hartree): -403.131574
Enthalpy at 298.15 K (Hartree): -403.13063
Free energy at 298.15 K (Hartree): -403.173735
Heat capacity at 298.15 K (cal/mol K): 34.229
Atomization energy at 0 K (kcal/mol): -1921.2160673951
Atomization energy at 298.15 K (kcal/mol): -1933.3891144861
Atomization enthalpy at 298.15 K (kcal/mol): -1944.651018509
Atomization free energy at 298.15 K (kcal/mol): -1785.8215880101