Molecule SMILES: C1C2CC=C3CN1C23
Rotational constants A, B, C (GHz): 3.75981, 2.72514, 2.07331
Dipole moment mu (Debye): 1.1013
Isotropic polarizability alpha (Bohr^3): 73.11
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 707.5097
Zero-point vibrational energy (Hartree): 0.145388
Internal energy at 0 K (Hartree): -326.650124
Internal energy at 298.15 K (Hartree): -326.644488
Enthalpy at 298.15 K (Hartree): -326.643544
Free energy at 298.15 K (Hartree): -326.679362
Heat capacity at 298.15 K (cal/mol K): 24.059
Atomization energy at 0 K (kcal/mol): -1654.3659826181
Atomization energy at 298.15 K (kcal/mol): -1665.9391311051
Atomization enthalpy at 298.15 K (kcal/mol): -1675.422674622
Atomization free energy at 298.15 K (kcal/mol): -1539.2187086271