Molecule SMILES: CC1NC1C1OC2CC12
Rotational constants A, B, C (GHz): 3.87068, 1.06037, 0.93372
Dipole moment mu (Debye): 1.4051
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1311.5655
Zero-point vibrational energy (Hartree): 0.171041
Internal energy at 0 K (Hartree): -403.074932
Internal energy at 298.15 K (Hartree): -403.066451
Enthalpy at 298.15 K (Hartree): -403.065507
Free energy at 298.15 K (Hartree): -403.108754
Heat capacity at 298.15 K (cal/mol K): 32.327
Atomization energy at 0 K (kcal/mol): -1880.070302265
Atomization energy at 298.15 K (kcal/mol): -1892.523845879
Atomization enthalpy at 298.15 K (kcal/mol): -1903.785749902
Atomization free energy at 298.15 K (kcal/mol): -1745.045425681