Molecule SMILES: C1CN1C1C2CC1OC2
Rotational constants A, B, C (GHz): 3.9497, 1.15267, 1.12238
Dipole moment mu (Debye): 1.7378
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1174.8051
Zero-point vibrational energy (Hartree): 0.172911
Internal energy at 0 K (Hartree): -403.085063
Internal energy at 298.15 K (Hartree): -403.077679
Enthalpy at 298.15 K (Hartree): -403.076735
Free energy at 298.15 K (Hartree): -403.117081
Heat capacity at 298.15 K (cal/mol K): 29.691
Atomization energy at 0 K (kcal/mol): -1886.427595944
Atomization energy at 298.15 K (kcal/mol): -1899.569516931
Atomization enthalpy at 298.15 K (kcal/mol): -1910.831420954
Atomization free energy at 298.15 K (kcal/mol): -1750.270693124