Molecule SMILES: C1NC1C1OC2CC1C2
Rotational constants A, B, C (GHz): 4.10452, 1.13511, 1.07185
Dipole moment mu (Debye): 1.6451
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1198.5273
Zero-point vibrational energy (Hartree): 0.173616
Internal energy at 0 K (Hartree): -403.094325
Internal energy at 298.15 K (Hartree): -403.086934
Enthalpy at 298.15 K (Hartree): -403.08599
Free energy at 298.15 K (Hartree): -403.126563
Heat capacity at 298.15 K (cal/mol K): 29.697
Atomization energy at 0 K (kcal/mol): -1892.2395843021
Atomization energy at 298.15 K (kcal/mol): -1905.377112726
Atomization enthalpy at 298.15 K (kcal/mol): -1916.639016749
Atomization free energy at 298.15 K (kcal/mol): -1756.220733462