Molecule SMILES: CC1N(C=O)C1(C)C=O
Rotational constants A, B, C (GHz): 2.83987, 1.10021, 0.99865
Dipole moment mu (Debye): 1.6079
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1250.7317
Zero-point vibrational energy (Hartree): 0.144013
Internal energy at 0 K (Hartree): -439.096281
Internal energy at 298.15 K (Hartree): -439.086363
Enthalpy at 298.15 K (Hartree): -439.085419
Free energy at 298.15 K (Hartree): -439.131265
Heat capacity at 298.15 K (cal/mol K): 34.68
Atomization energy at 0 K (kcal/mol): -1757.133759057
Atomization energy at 298.15 K (kcal/mol): -1766.907839241
Atomization enthalpy at 298.15 K (kcal/mol): -1776.983751254
Atomization free energy at 298.15 K (kcal/mol): -1635.952986031