Molecule SMILES: CC1(CN1)C(=O)C=O
Rotational constants A, B, C (GHz): 2.91211, 1.86233, 1.4654
Dipole moment mu (Debye): 2.297
Isotropic polarizability alpha (Bohr^3): 62.1
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0956
HOMO-LUMO gap (Hartree): 0.1491
Electronic spatial extent r2 (Bohr^2): 893.9453
Zero-point vibrational energy (Hartree): 0.116452
Internal energy at 0 K (Hartree): -399.785113
Internal energy at 298.15 K (Hartree): -399.776753
Enthalpy at 298.15 K (Hartree): -399.775809
Free energy at 298.15 K (Hartree): -399.818547
Heat capacity at 298.15 K (cal/mol K): 29.15
Atomization energy at 0 K (kcal/mol): -1466.0637094071
Atomization energy at 298.15 K (kcal/mol): -1474.149162872
Atomization enthalpy at 298.15 K (kcal/mol): -1482.446714379
Atomization free energy at 298.15 K (kcal/mol): -1366.408377608