Molecule SMILES: CC1OC2C(=O)NC12C
Rotational constants A, B, C (GHz): 2.30157, 1.60023, 1.30714
Dipole moment mu (Debye): 4.6771
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1062.5477
Zero-point vibrational energy (Hartree): 0.146501
Internal energy at 0 K (Hartree): -439.089125
Internal energy at 298.15 K (Hartree): -439.080551
Enthalpy at 298.15 K (Hartree): -439.079607
Free energy at 298.15 K (Hartree): -439.12206
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -1752.6433046531
Atomization energy at 298.15 K (kcal/mol): -1763.260756933
Atomization enthalpy at 298.15 K (kcal/mol): -1773.336668946
Atomization free energy at 298.15 K (kcal/mol): -1630.176765686