Molecule SMILES: CN1CC2(O)CC12CO
Rotational constants A, B, C (GHz): 2.3855, 1.53358, 1.14004
Dipole moment mu (Debye): 2.6514
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1141.9894
Zero-point vibrational energy (Hartree): 0.169148
Internal energy at 0 K (Hartree): -440.222822
Internal energy at 298.15 K (Hartree): -440.213358
Enthalpy at 298.15 K (Hartree): -440.212414
Free energy at 298.15 K (Hartree): -440.256506
Heat capacity at 298.15 K (cal/mol K): 35.877
Atomization energy at 0 K (kcal/mol): -1836.1967555121
Atomization energy at 298.15 K (kcal/mol): -1848.03283027
Atomization enthalpy at 298.15 K (kcal/mol): -1859.294734293
Atomization free energy at 298.15 K (kcal/mol): -1700.829259014