Molecule SMILES: OCC1=CC2CN2CC1
Rotational constants A, B, C (GHz): 3.44171, 1.12849, 0.91592
Dipole moment mu (Debye): 2.4479
Isotropic polarizability alpha (Bohr^3): 81.93
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1296.075
Zero-point vibrational energy (Hartree): 0.172119
Internal energy at 0 K (Hartree): -403.122236
Internal energy at 298.15 K (Hartree): -403.113749
Enthalpy at 298.15 K (Hartree): -403.112804
Free energy at 298.15 K (Hartree): -403.155451
Heat capacity at 298.15 K (cal/mol K): 32.473
Atomization energy at 0 K (kcal/mol): -1909.7539880011
Atomization energy at 298.15 K (kcal/mol): -1922.203766561
Atomization enthalpy at 298.15 K (kcal/mol): -1933.465043075
Atomization free energy at 298.15 K (kcal/mol): -1774.3482134541