Molecule SMILES: CN1C2C=CC1C21CC1
Rotational constants A, B, C (GHz): 2.31837, 2.00839, 1.3784
Dipole moment mu (Debye): 1.1065
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1013.0632
Zero-point vibrational energy (Hartree): 0.171003
Internal energy at 0 K (Hartree): -365.92646
Internal energy at 298.15 K (Hartree): -365.918696
Enthalpy at 298.15 K (Hartree): -365.917751
Free energy at 298.15 K (Hartree): -365.958034
Heat capacity at 298.15 K (cal/mol K): 32.038
Atomization energy at 0 K (kcal/mol): -1923.57863878
Atomization energy at 298.15 K (kcal/mol): -1936.4827338561
Atomization enthalpy at 298.15 K (kcal/mol): -1947.74401037
Atomization free energy at 298.15 K (kcal/mol): -1787.399145636