Molecule SMILES: N=C1CC(=O)C2(CC2)O1
Rotational constants A, B, C (GHz): 2.839, 1.53308, 1.08803
Dipole moment mu (Debye): 1.9733
Isotropic polarizability alpha (Bohr^3): 72.01
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1083.8224
Zero-point vibrational energy (Hartree): 0.123717
Internal energy at 0 K (Hartree): -437.912003
Internal energy at 298.15 K (Hartree): -437.904192
Enthalpy at 298.15 K (Hartree): -437.903248
Free energy at 298.15 K (Hartree): -437.944838
Heat capacity at 298.15 K (cal/mol K): 29.6
Atomization energy at 0 K (kcal/mol): -1641.8402754691
Atomization energy at 298.15 K (kcal/mol): -1651.159411628
Atomization enthalpy at 298.15 K (kcal/mol): -1660.049331631
Atomization free energy at 298.15 K (kcal/mol): -1532.681947374