Molecule SMILES: CC1=CCC2(C)NC12C
Rotational constants A, B, C (GHz): 2.49657, 1.59317, 1.15819
Dipole moment mu (Debye): 1.6286
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1168.3549
Zero-point vibrational energy (Hartree): 0.193423
Internal energy at 0 K (Hartree): -367.217596
Internal energy at 298.15 K (Hartree): -367.208247
Enthalpy at 298.15 K (Hartree): -367.207303
Free energy at 298.15 K (Hartree): -367.250752
Heat capacity at 298.15 K (cal/mol K): 36.544
Atomization energy at 0 K (kcal/mol): -2105.9264790901
Atomization energy at 298.15 K (kcal/mol): -2119.6130778891
Atomization enthalpy at 298.15 K (kcal/mol): -2132.060973922
Atomization free energy at 298.15 K (kcal/mol): -1957.3687434121