Molecule SMILES: CC1OC(=O)C2NC12C
Rotational constants A, B, C (GHz): 2.52453, 1.60058, 1.18902
Dipole moment mu (Debye): 5.3696
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1082.1686
Zero-point vibrational energy (Hartree): 0.147632
Internal energy at 0 K (Hartree): -439.113205
Internal energy at 298.15 K (Hartree): -439.104863
Enthalpy at 298.15 K (Hartree): -439.103919
Free energy at 298.15 K (Hartree): -439.145846
Heat capacity at 298.15 K (cal/mol K): 31.789
Atomization energy at 0 K (kcal/mol): -1767.7537213731
Atomization energy at 298.15 K (kcal/mol): -1778.516755741
Atomization enthalpy at 298.15 K (kcal/mol): -1788.592667754
Atomization free energy at 298.15 K (kcal/mol): -1645.1026947601