Molecule SMILES: CC(=NO)CCOC=O
Rotational constants A, B, C (GHz): 4.93664, 0.576, 0.53732
Dipole moment mu (Debye): 3.9912
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1960.569
Zero-point vibrational energy (Hartree): 0.144248
Internal energy at 0 K (Hartree): -476.205393
Internal energy at 298.15 K (Hartree): -476.19501
Enthalpy at 298.15 K (Hartree): -476.194066
Free energy at 298.15 K (Hartree): -476.242719
Heat capacity at 298.15 K (cal/mol K): 35.162
Atomization energy at 0 K (kcal/mol): -1688.9266683021
Atomization energy at 298.15 K (kcal/mol): -1698.408329292
Atomization enthalpy at 298.15 K (kcal/mol): -1708.4842413051
Atomization free energy at 298.15 K (kcal/mol): -1568.9594976821