Molecule SMILES: CC1OC(=N)C2CCC12
Rotational constants A, B, C (GHz): 2.28563, 1.81251, 1.17889
Dipole moment mu (Debye): 3.223
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1098.4037
Zero-point vibrational energy (Hartree): 0.17282
Internal energy at 0 K (Hartree): -403.168216
Internal energy at 298.15 K (Hartree): -403.160162
Enthalpy at 298.15 K (Hartree): -403.159218
Free energy at 298.15 K (Hartree): -403.200847
Heat capacity at 298.15 K (cal/mol K): 31.445
Atomization energy at 0 K (kcal/mol): -1938.606851821
Atomization energy at 298.15 K (kcal/mol): -1951.328341778
Atomization enthalpy at 298.15 K (kcal/mol): -1962.590245801
Atomization free energy at 298.15 K (kcal/mol): -1802.834612018