Molecule SMILES: OC1C2CCC1N1CC21
Rotational constants A, B, C (GHz): 2.76816, 1.73608, 1.57509
Dipole moment mu (Debye): 1.0948
Isotropic polarizability alpha (Bohr^3): 76.36
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 951.9152
Zero-point vibrational energy (Hartree): 0.174655
Internal energy at 0 K (Hartree): -403.124158
Internal energy at 298.15 K (Hartree): -403.117071
Enthalpy at 298.15 K (Hartree): -403.116127
Free energy at 298.15 K (Hartree): -403.15507
Heat capacity at 298.15 K (cal/mol K): 30.02
Atomization energy at 0 K (kcal/mol): -1910.9600602991
Atomization energy at 298.15 K (kcal/mol): -1924.288351459
Atomization enthalpy at 298.15 K (kcal/mol): -1935.550255482
Atomization free energy at 298.15 K (kcal/mol): -1774.1091325251