Molecule SMILES: CC1(O)C2NC1C1OC21
Rotational constants A, B, C (GHz): 2.86983, 1.89165, 1.47966
Dipole moment mu (Debye): 2.9243
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 923.4282
Zero-point vibrational energy (Hartree): 0.14878
Internal energy at 0 K (Hartree): -439.015927
Internal energy at 298.15 K (Hartree): -439.008868
Enthalpy at 298.15 K (Hartree): -439.007924
Free energy at 298.15 K (Hartree): -439.046844
Heat capacity at 298.15 K (cal/mol K): 29.756
Atomization energy at 0 K (kcal/mol): -1706.710900871
Atomization energy at 298.15 K (kcal/mol): -1718.279029286
Atomization enthalpy at 298.15 K (kcal/mol): -1728.354941299
Atomization free energy at 298.15 K (kcal/mol): -1582.978048742