Molecule SMILES: O=C(C1CO1)N1CC1
Rotational constants A, B, C (GHz): 4.99778, 1.36644, 1.19919
Dipole moment mu (Debye): 4.3563
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 997.5834
Zero-point vibrational energy (Hartree): 0.118168
Internal energy at 0 K (Hartree): -399.763162
Internal energy at 298.15 K (Hartree): -399.755579
Enthalpy at 298.15 K (Hartree): -399.754634
Free energy at 298.15 K (Hartree): -399.795965
Heat capacity at 298.15 K (cal/mol K): 26.595
Atomization energy at 0 K (kcal/mol): -1452.2892593481
Atomization energy at 298.15 K (kcal/mol): -1460.862287306
Atomization enthalpy at 298.15 K (kcal/mol): -1469.159211304
Atomization free energy at 298.15 K (kcal/mol): -1352.2379693701