Molecule SMILES: COCC1C(C=O)N1C
Rotational constants A, B, C (GHz): 2.43986, 1.10385, 0.95866
Dipole moment mu (Debye): 0.9464
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1349.121
Zero-point vibrational energy (Hartree): 0.168208
Internal energy at 0 K (Hartree): -440.241786
Internal energy at 298.15 K (Hartree): -440.231627
Enthalpy at 298.15 K (Hartree): -440.230683
Free energy at 298.15 K (Hartree): -440.277591
Heat capacity at 298.15 K (cal/mol K): 35.473
Atomization energy at 0 K (kcal/mol): -1848.0968361881
Atomization energy at 298.15 K (kcal/mol): -1859.4967921911
Atomization enthalpy at 298.15 K (kcal/mol): -1870.758696214
Atomization free energy at 298.15 K (kcal/mol): -1714.060286279