Molecule SMILES: N=C1OCC2C3CC1C23
Rotational constants A, B, C (GHz): 3.02093, 1.76981, 1.37375
Dipole moment mu (Debye): 3.4446
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 960.4684
Zero-point vibrational energy (Hartree): 0.151214
Internal energy at 0 K (Hartree): -401.935034
Internal energy at 298.15 K (Hartree): -401.928225
Enthalpy at 298.15 K (Hartree): -401.927281
Free energy at 298.15 K (Hartree): -401.966188
Heat capacity at 298.15 K (cal/mol K): 27.723
Atomization energy at 0 K (kcal/mol): -1792.625668097
Atomization energy at 298.15 K (kcal/mol): -1804.351301271
Atomization enthalpy at 298.15 K (kcal/mol): -1814.427213284
Atomization free energy at 298.15 K (kcal/mol): -1669.297559273