Molecule SMILES: N=C1OC2CCC2C1=O
Rotational constants A, B, C (GHz): 2.76971, 1.69951, 1.19699
Dipole moment mu (Debye): 4.7434
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 1016.302
Zero-point vibrational energy (Hartree): 0.125464
Internal energy at 0 K (Hartree): -437.902524
Internal energy at 298.15 K (Hartree): -437.895141
Enthalpy at 298.15 K (Hartree): -437.894197
Free energy at 298.15 K (Hartree): -437.935456
Heat capacity at 298.15 K (cal/mol K): 27.809
Atomization energy at 0 K (kcal/mol): -1635.8921176581
Atomization energy at 298.15 K (kcal/mol): -1645.479827669
Atomization enthalpy at 298.15 K (kcal/mol): -1654.369747672
Atomization free energy at 298.15 K (kcal/mol): -1526.794657936