Molecule SMILES: N#CC12CC(CC1)O2
Rotational constants A, B, C (GHz): 4.68228, 1.73591, 1.57837
Dipole moment mu (Debye): 4.665
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 824.9496
Zero-point vibrational energy (Hartree): 0.120858
Internal energy at 0 K (Hartree): -362.654801
Internal energy at 298.15 K (Hartree): -362.648468
Enthalpy at 298.15 K (Hartree): -362.647524
Free energy at 298.15 K (Hartree): -362.685142
Heat capacity at 298.15 K (cal/mol K): 24.849
Atomization energy at 0 K (kcal/mol): -1520.967609362
Atomization energy at 298.15 K (kcal/mol): -1530.325651079
Atomization enthalpy at 298.15 K (kcal/mol): -1538.623202586
Atomization free energy at 298.15 K (kcal/mol): -1419.627415898