Molecule SMILES: O=C1NC2CC2CO1
Rotational constants A, B, C (GHz): 4.0361, 2.02702, 1.58342
Dipole moment mu (Debye): 4.9154
Isotropic polarizability alpha (Bohr^3): 60.95
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 800.8403
Zero-point vibrational energy (Hartree): 0.121599
Internal energy at 0 K (Hartree): -399.83037
Internal energy at 298.15 K (Hartree): -399.823932
Enthalpy at 298.15 K (Hartree): -399.822988
Free energy at 298.15 K (Hartree): -399.860973
Heat capacity at 298.15 K (cal/mol K): 24.926
Atomization energy at 0 K (kcal/mol): -1494.46288422
Atomization energy at 298.15 K (kcal/mol): -1503.754409983
Atomization enthalpy at 298.15 K (kcal/mol): -1512.05196149
Atomization free energy at 298.15 K (kcal/mol): -1393.031074442