Molecule SMILES: CC1=CC(CC1)N1CC1
Rotational constants A, B, C (GHz): 4.0066, 0.95943, 0.81222
Dipole moment mu (Debye): 1.0033
Isotropic polarizability alpha (Bohr^3): 90.64
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1478.619
Zero-point vibrational energy (Hartree): 0.194624
Internal energy at 0 K (Hartree): -367.200937
Internal energy at 298.15 K (Hartree): -367.191949
Enthalpy at 298.15 K (Hartree): -367.191004
Free energy at 298.15 K (Hartree): -367.234938
Heat capacity at 298.15 K (cal/mol K): 34.192
Atomization energy at 0 K (kcal/mol): -2095.4728066591
Atomization energy at 298.15 K (kcal/mol): -2109.3859362071
Atomization enthalpy at 298.15 K (kcal/mol): -2121.833204731
Atomization free energy at 298.15 K (kcal/mol): -1947.4453160861