Molecule SMILES: OCC1CC1COC=N
Rotational constants A, B, C (GHz): 5.28563, 0.58773, 0.55951
Dipole moment mu (Debye): 4.2266
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1955.9129
Zero-point vibrational energy (Hartree): 0.169318
Internal energy at 0 K (Hartree): -440.253122
Internal energy at 298.15 K (Hartree): -440.242806
Enthalpy at 298.15 K (Hartree): -440.241862
Free energy at 298.15 K (Hartree): -440.29075
Heat capacity at 298.15 K (cal/mol K): 35.46
Atomization energy at 0 K (kcal/mol): -1855.2102782121
Atomization energy at 298.15 K (kcal/mol): -1866.511715302
Atomization enthalpy at 298.15 K (kcal/mol): -1877.7736193251
Atomization free energy at 298.15 K (kcal/mol): -1722.3176772101