Molecule SMILES: CC1(OCC1O)C(N)=O
Rotational constants A, B, C (GHz): 2.41469, 1.41662, 1.20813
Dipole moment mu (Debye): 1.7763
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1102.7833
Zero-point vibrational energy (Hartree): 0.145963
Internal energy at 0 K (Hartree): -476.240856
Internal energy at 298.15 K (Hartree): -476.231268
Enthalpy at 298.15 K (Hartree): -476.230324
Free energy at 298.15 K (Hartree): -476.275524
Heat capacity at 298.15 K (cal/mol K): 35.071
Atomization energy at 0 K (kcal/mol): -1711.1800199691
Atomization energy at 298.15 K (kcal/mol): -1721.160550614
Atomization enthalpy at 298.15 K (kcal/mol): -1731.236462627
Atomization free energy at 298.15 K (kcal/mol): -1589.5449304271