Molecule SMILES: N=C1CN2CC(C2)O1
Rotational constants A, B, C (GHz): 4.15233, 2.08974, 1.76322
Dipole moment mu (Debye): 2.8245
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 772.9295
Zero-point vibrational energy (Hartree): 0.133466
Internal energy at 0 K (Hartree): -379.894578
Internal energy at 298.15 K (Hartree): -379.888448
Enthalpy at 298.15 K (Hartree): -379.887504
Free energy at 298.15 K (Hartree): -379.924815
Heat capacity at 298.15 K (cal/mol K): 24.659
Atomization energy at 0 K (kcal/mol): -1522.483043597
Atomization energy at 298.15 K (kcal/mol): -1532.856394876
Atomization enthalpy at 298.15 K (kcal/mol): -1541.746942388
Atomization free energy at 298.15 K (kcal/mol): -1414.084001392