Molecule SMILES: CC1=CC(=NO1)C1CO1
Rotational constants A, B, C (GHz): 4.59196, 1.00012, 0.87341
Dipole moment mu (Debye): 2.6663
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1310.7673
Zero-point vibrational energy (Hartree): 0.123798
Internal energy at 0 K (Hartree): -437.865167
Internal energy at 298.15 K (Hartree): -437.857047
Enthalpy at 298.15 K (Hartree): -437.856103
Free energy at 298.15 K (Hartree): -437.898708
Heat capacity at 298.15 K (cal/mol K): 29.128
Atomization energy at 0 K (kcal/mol): -1612.450263945
Atomization energy at 298.15 K (kcal/mol): -1621.5754998231
Atomization enthalpy at 298.15 K (kcal/mol): -1630.4654198261
Atomization free energy at 298.15 K (kcal/mol): -1503.734957204