Molecule SMILES: CC1(CC1)C1C2CCN12
Rotational constants A, B, C (GHz): 2.89639, 1.35505, 1.23314
Dipole moment mu (Debye): 1.5522
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1147.8515
Zero-point vibrational energy (Hartree): 0.194946
Internal energy at 0 K (Hartree): -367.147952
Internal energy at 298.15 K (Hartree): -367.139399
Enthalpy at 298.15 K (Hartree): -367.138454
Free energy at 298.15 K (Hartree): -367.180855
Heat capacity at 298.15 K (cal/mol K): 33.976
Atomization energy at 0 K (kcal/mol): -2062.224242294
Atomization energy at 298.15 K (kcal/mol): -2076.4103382571
Atomization enthalpy at 298.15 K (kcal/mol): -2088.857606781
Atomization free energy at 298.15 K (kcal/mol): -1913.5077468391