Molecule SMILES: N=C1OC2CC12C1CC1
Rotational constants A, B, C (GHz): 2.78803, 1.50077, 1.17346
Dipole moment mu (Debye): 2.4081
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1088.1358
Zero-point vibrational energy (Hartree): 0.147945
Internal energy at 0 K (Hartree): -401.904297
Internal energy at 298.15 K (Hartree): -401.896442
Enthalpy at 298.15 K (Hartree): -401.895498
Free energy at 298.15 K (Hartree): -401.937054
Heat capacity at 298.15 K (cal/mol K): 30.49
Atomization energy at 0 K (kcal/mol): -1773.337923964
Atomization energy at 298.15 K (kcal/mol): -1784.407182724
Atomization enthalpy at 298.15 K (kcal/mol): -1794.483094737
Atomization free energy at 298.15 K (kcal/mol): -1651.015712067