Molecule SMILES: N=C1OC2(CC12)C1CC1
Rotational constants A, B, C (GHz): 3.33596, 1.28056, 1.08503
Dipole moment mu (Debye): 2.9802
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1153.2146
Zero-point vibrational energy (Hartree): 0.147842
Internal energy at 0 K (Hartree): -401.908463
Internal energy at 298.15 K (Hartree): -401.900625
Enthalpy at 298.15 K (Hartree): -401.899681
Free energy at 298.15 K (Hartree): -401.941187
Heat capacity at 298.15 K (cal/mol K): 30.559
Atomization energy at 0 K (kcal/mol): -1775.952126458
Atomization energy at 298.15 K (kcal/mol): -1787.032052871
Atomization enthalpy at 298.15 K (kcal/mol): -1797.107964884
Atomization free energy at 298.15 K (kcal/mol): -1653.609206764