Molecule SMILES: CC1CC2NC3COC123
Rotational constants A, B, C (GHz): 2.57739, 1.7026, 1.32145
Dipole moment mu (Debye): 0.6497
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0623
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1047.1001
Zero-point vibrational energy (Hartree): 0.171955
Internal energy at 0 K (Hartree): -403.084664
Internal energy at 298.15 K (Hartree): -403.076826
Enthalpy at 298.15 K (Hartree): -403.075882
Free energy at 298.15 K (Hartree): -403.116814
Heat capacity at 298.15 K (cal/mol K): 31.22
Atomization energy at 0 K (kcal/mol): -1886.177219853
Atomization energy at 298.15 K (kcal/mol): -1899.034251754
Atomization enthalpy at 298.15 K (kcal/mol): -1910.296155777
Atomization free energy at 298.15 K (kcal/mol): -1750.103148221