Molecule SMILES: C1CN(C1)C(=O)C=O
Rotational constants A, B, C (GHz): 3.45834, 1.75469, 1.19019
Dipole moment mu (Debye): 3.0343
Isotropic polarizability alpha (Bohr^3): 64.31
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 962.9868
Zero-point vibrational energy (Hartree): 0.118432
Internal energy at 0 K (Hartree): -399.815275
Internal energy at 298.15 K (Hartree): -399.807381
Enthalpy at 298.15 K (Hartree): -399.806436
Free energy at 298.15 K (Hartree): -399.848351
Heat capacity at 298.15 K (cal/mol K): 26.91
Atomization energy at 0 K (kcal/mol): -1484.990635865
Atomization energy at 298.15 K (kcal/mol): -1493.3685085241
Atomization enthalpy at 298.15 K (kcal/mol): -1501.665432522
Atomization free energy at 298.15 K (kcal/mol): -1385.110655844