Molecule SMILES: CC1CC2NC2C(C)=C1
Rotational constants A, B, C (GHz): 2.30982, 1.51737, 1.00257
Dipole moment mu (Debye): 1.4933
Isotropic polarizability alpha (Bohr^3): 88.97
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1262.8973
Zero-point vibrational energy (Hartree): 0.195477
Internal energy at 0 K (Hartree): -367.211579
Internal energy at 298.15 K (Hartree): -367.202746
Enthalpy at 298.15 K (Hartree): -367.201801
Free energy at 298.15 K (Hartree): -367.244751
Heat capacity at 298.15 K (cal/mol K): 34.629
Atomization energy at 0 K (kcal/mol): -2102.150757437
Atomization energy at 298.15 K (kcal/mol): -2116.16115088
Atomization enthalpy at 298.15 K (kcal/mol): -2128.608419404
Atomization free energy at 298.15 K (kcal/mol): -1953.6030619031