Molecule SMILES: CCC1CC2NC2C=C1
Rotational constants A, B, C (GHz): 3.82566, 1.03854, 0.88286
Dipole moment mu (Debye): 1.5024
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1387.3548
Zero-point vibrational energy (Hartree): 0.196256
Internal energy at 0 K (Hartree): -367.2031
Internal energy at 298.15 K (Hartree): -367.194481
Enthalpy at 298.15 K (Hartree): -367.193537
Free energy at 298.15 K (Hartree): -367.236459
Heat capacity at 298.15 K (cal/mol K): 33.713
Atomization energy at 0 K (kcal/mol): -2096.8301086261
Atomization energy at 298.15 K (kcal/mol): -2110.9747889951
Atomization enthalpy at 298.15 K (kcal/mol): -2123.422685028
Atomization free energy at 298.15 K (kcal/mol): -1948.3997572751