Molecule SMILES: N=C1OC2CC1CC2=O
Rotational constants A, B, C (GHz): 3.1253, 1.48106, 1.45983
Dipole moment mu (Debye): 2.5917
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 954.7448
Zero-point vibrational energy (Hartree): 0.126723
Internal energy at 0 K (Hartree): -437.925687
Internal energy at 298.15 K (Hartree): -437.91895
Enthalpy at 298.15 K (Hartree): -437.918006
Free energy at 298.15 K (Hartree): -437.956875
Heat capacity at 298.15 K (cal/mol K): 26.986
Atomization energy at 0 K (kcal/mol): -1650.427108625
Atomization energy at 298.15 K (kcal/mol): -1660.4201894501
Atomization enthalpy at 298.15 K (kcal/mol): -1669.310109453
Atomization free energy at 298.15 K (kcal/mol): -1540.2352732071