Molecule SMILES: N=C1OC2CC11CCC21
Rotational constants A, B, C (GHz): 2.44713, 2.14585, 1.59067
Dipole moment mu (Debye): 2.6843
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 906.4472
Zero-point vibrational energy (Hartree): 0.150076
Internal energy at 0 K (Hartree): -401.869359
Internal energy at 298.15 K (Hartree): -401.862758
Enthalpy at 298.15 K (Hartree): -401.861814
Free energy at 298.15 K (Hartree): -401.899947
Heat capacity at 298.15 K (cal/mol K): 28.023
Atomization energy at 0 K (kcal/mol): -1751.414014522
Atomization energy at 298.15 K (kcal/mol): -1763.270169568
Atomization enthalpy at 298.15 K (kcal/mol): -1773.346081581
Atomization free energy at 298.15 K (kcal/mol): -1627.730735604