Molecule SMILES: N=C1CC2C3CC(O1)C23
Rotational constants A, B, C (GHz): 3.43827, 1.60343, 1.34007
Dipole moment mu (Debye): 3.4563
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 978.4045
Zero-point vibrational energy (Hartree): 0.150847
Internal energy at 0 K (Hartree): -401.939145
Internal energy at 298.15 K (Hartree): -401.932365
Enthalpy at 298.15 K (Hartree): -401.931421
Free energy at 298.15 K (Hartree): -401.970418
Heat capacity at 298.15 K (cal/mol K): 27.841
Atomization energy at 0 K (kcal/mol): -1795.205357596
Atomization energy at 298.15 K (kcal/mol): -1806.9491885311
Atomization enthalpy at 298.15 K (kcal/mol): -1817.025100544
Atomization free energy at 298.15 K (kcal/mol): -1671.951922343