Molecule SMILES: CC1=NCCC2CC2O1
Rotational constants A, B, C (GHz): 2.67547, 1.57048, 1.08009
Dipole moment mu (Debye): 1.6108
Isotropic polarizability alpha (Bohr^3): 80.85
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1155.2186
Zero-point vibrational energy (Hartree): 0.171856
Internal energy at 0 K (Hartree): -403.148686
Internal energy at 298.15 K (Hartree): -403.140393
Enthalpy at 298.15 K (Hartree): -403.139449
Free energy at 298.15 K (Hartree): -403.181401
Heat capacity at 298.15 K (cal/mol K): 32.292
Atomization energy at 0 K (kcal/mol): -1926.351601051
Atomization energy at 298.15 K (kcal/mol): -1938.9231163571
Atomization enthalpy at 298.15 K (kcal/mol): -1950.18502038
Atomization free energy at 298.15 K (kcal/mol): -1790.632072004