Molecule SMILES: N=C1OC2CC1C1CC21
Rotational constants A, B, C (GHz): 3.37998, 1.64202, 1.5084
Dipole moment mu (Debye): 3.077
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 933.7681
Zero-point vibrational energy (Hartree): 0.152009
Internal energy at 0 K (Hartree): -401.956003
Internal energy at 298.15 K (Hartree): -401.949696
Enthalpy at 298.15 K (Hartree): -401.948751
Free energy at 298.15 K (Hartree): -401.98641
Heat capacity at 298.15 K (cal/mol K): 27.054
Atomization energy at 0 K (kcal/mol): -1805.783904318
Atomization energy at 298.15 K (kcal/mol): -1817.82454701
Atomization enthalpy at 298.15 K (kcal/mol): -1827.899831514
Atomization free energy at 298.15 K (kcal/mol): -1681.987046271