Molecule SMILES: CN1C2CCC12CO
Rotational constants A, B, C (GHz): 3.12618, 1.80436, 1.46961
Dipole moment mu (Debye): 2.6958
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 941.5058
Zero-point vibrational energy (Hartree): 0.165621
Internal energy at 0 K (Hartree): -365.012696
Internal energy at 298.15 K (Hartree): -365.00468
Enthalpy at 298.15 K (Hartree): -365.003736
Free energy at 298.15 K (Hartree): -365.044774
Heat capacity at 298.15 K (cal/mol K): 30.586
Atomization energy at 0 K (kcal/mol): -1744.864703089
Atomization energy at 298.15 K (kcal/mol): -1756.7208581351
Atomization enthalpy at 298.15 K (kcal/mol): -1767.390393662
Atomization free energy at 298.15 K (kcal/mol): -1617.872569214