Molecule SMILES: CC1(O)C2NC1C21CO1
Rotational constants A, B, C (GHz): 3.27232, 1.50305, 1.1881
Dipole moment mu (Debye): 2.185
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1054.168
Zero-point vibrational energy (Hartree): 0.146383
Internal energy at 0 K (Hartree): -438.980331
Internal energy at 298.15 K (Hartree): -438.97221
Enthalpy at 298.15 K (Hartree): -438.971265
Free energy at 298.15 K (Hartree): -439.012346
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -1684.374090507
Atomization energy at 298.15 K (kcal/mol): -1695.275804364
Atomization enthalpy at 298.15 K (kcal/mol): -1705.351088868
Atomization free energy at 298.15 K (kcal/mol): -1561.33024326