Molecule SMILES: OCC1NC11CC=CC1
Rotational constants A, B, C (GHz): 4.34779, 0.94956, 0.86995
Dipole moment mu (Debye): 2.3369
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1366.72
Zero-point vibrational energy (Hartree): 0.172009
Internal energy at 0 K (Hartree): -403.129361
Internal energy at 298.15 K (Hartree): -403.120779
Enthalpy at 298.15 K (Hartree): -403.119834
Free energy at 298.15 K (Hartree): -403.163226
Heat capacity at 298.15 K (cal/mol K): 32.736
Atomization energy at 0 K (kcal/mol): -1914.224989626
Atomization energy at 298.15 K (kcal/mol): -1926.6151548311
Atomization enthalpy at 298.15 K (kcal/mol): -1937.876431345
Atomization free energy at 298.15 K (kcal/mol): -1779.227095929