Molecule SMILES: CC(=NO)C1CCCO1
Rotational constants A, B, C (GHz): 2.94985, 1.14422, 0.96004
Dipole moment mu (Debye): 1.1205
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1289.849
Zero-point vibrational energy (Hartree): 0.170358
Internal energy at 0 K (Hartree): -440.255401
Internal energy at 298.15 K (Hartree): -440.245921
Enthalpy at 298.15 K (Hartree): -440.244977
Free energy at 298.15 K (Hartree): -440.290901
Heat capacity at 298.15 K (cal/mol K): 34.269
Atomization energy at 0 K (kcal/mol): -1856.6403712231
Atomization energy at 298.15 K (kcal/mol): -1868.466405837
Atomization enthalpy at 298.15 K (kcal/mol): -1879.72830986
Atomization free energy at 298.15 K (kcal/mol): -1722.412431069