Molecule SMILES: OCCC1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.37339, 0.91393, 0.87727
Dipole moment mu (Debye): 1.6626
Isotropic polarizability alpha (Bohr^3): 77.62
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 1374.0799
Zero-point vibrational energy (Hartree): 0.172261
Internal energy at 0 K (Hartree): -403.079758
Internal energy at 298.15 K (Hartree): -403.071543
Enthalpy at 298.15 K (Hartree): -403.070599
Free energy at 298.15 K (Hartree): -403.113248
Heat capacity at 298.15 K (cal/mol K): 31.294
Atomization energy at 0 K (kcal/mol): -1883.0986606991
Atomization energy at 298.15 K (kcal/mol): -1895.7191217071
Atomization enthalpy at 298.15 K (kcal/mol): -1906.98102573
Atomization free energy at 298.15 K (kcal/mol): -1747.8654511271