Molecule SMILES: CCCC1C2C3C1CN23
Rotational constants A, B, C (GHz): 4.84444, 0.87284, 0.82768
Dipole moment mu (Debye): 1.8639
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1491.104
Zero-point vibrational energy (Hartree): 0.19512
Internal energy at 0 K (Hartree): -367.148216
Internal energy at 298.15 K (Hartree): -367.139756
Enthalpy at 298.15 K (Hartree): -367.138812
Free energy at 298.15 K (Hartree): -367.18174
Heat capacity at 298.15 K (cal/mol K): 32.753
Atomization energy at 0 K (kcal/mol): -2062.3899046701
Atomization energy at 298.15 K (kcal/mol): -2076.6343589701
Atomization enthalpy at 298.15 K (kcal/mol): -2089.082255003
Atomization free energy at 298.15 K (kcal/mol): -1914.0630923041