Molecule SMILES: O=CN1C2C3CC1CC23
Rotational constants A, B, C (GHz): 3.51903, 1.41872, 1.3667
Dipole moment mu (Debye): 4.1878
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1001.2675
Zero-point vibrational energy (Hartree): 0.15107
Internal energy at 0 K (Hartree): -401.976497
Internal energy at 298.15 K (Hartree): -401.969698
Enthalpy at 298.15 K (Hartree): -401.968754
Free energy at 298.15 K (Hartree): -402.008827
Heat capacity at 298.15 K (cal/mol K): 27.236
Atomization energy at 0 K (kcal/mol): -1818.644073764
Atomization energy at 298.15 K (kcal/mol): -1830.375982028
Atomization enthalpy at 298.15 K (kcal/mol): -1840.451894041
Atomization free energy at 298.15 K (kcal/mol): -1696.053915524