Molecule SMILES: N=C1OC2(CC2)C11CC1
Rotational constants A, B, C (GHz): 2.42077, 1.68383, 1.18165
Dipole moment mu (Debye): 2.6634
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1083.0544
Zero-point vibrational energy (Hartree): 0.147198
Internal energy at 0 K (Hartree): -401.91709
Internal energy at 298.15 K (Hartree): -401.909068
Enthalpy at 298.15 K (Hartree): -401.908124
Free energy at 298.15 K (Hartree): -401.949535
Heat capacity at 298.15 K (cal/mol K): 31.363
Atomization energy at 0 K (kcal/mol): -1781.365646601
Atomization energy at 298.15 K (kcal/mol): -1792.330111358
Atomization enthalpy at 298.15 K (kcal/mol): -1802.406023371
Atomization free energy at 298.15 K (kcal/mol): -1658.847651896