Molecule SMILES: CN1C2C3COC2C13C
Rotational constants A, B, C (GHz): 2.90376, 1.6133, 1.38632
Dipole moment mu (Debye): 0.5215
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3033
Electronic spatial extent r2 (Bohr^2): 1027.4806
Zero-point vibrational energy (Hartree): 0.171021
Internal energy at 0 K (Hartree): -403.081826
Internal energy at 298.15 K (Hartree): -403.073798
Enthalpy at 298.15 K (Hartree): -403.072853
Free energy at 298.15 K (Hartree): -403.113853
Heat capacity at 298.15 K (cal/mol K): 31.792
Atomization energy at 0 K (kcal/mol): -1884.396349311
Atomization energy at 298.15 K (kcal/mol): -1897.1341545021
Atomization enthalpy at 298.15 K (kcal/mol): -1908.395431016
Atomization free energy at 298.15 K (kcal/mol): -1748.245094072