Molecule SMILES: N#CC1(CC2CC2)CO1
Rotational constants A, B, C (GHz): 2.67034, 1.20634, 0.92899
Dipole moment mu (Debye): 3.6553
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1279.1747
Zero-point vibrational energy (Hartree): 0.146749
Internal energy at 0 K (Hartree): -401.922737
Internal energy at 298.15 K (Hartree): -401.913946
Enthalpy at 298.15 K (Hartree): -401.913002
Free energy at 298.15 K (Hartree): -401.956956
Heat capacity at 298.15 K (cal/mol K): 32.24
Atomization energy at 0 K (kcal/mol): -1784.909189924
Atomization energy at 298.15 K (kcal/mol): -1795.3911002601
Atomization enthalpy at 298.15 K (kcal/mol): -1805.467012273
Atomization free energy at 298.15 K (kcal/mol): -1663.504396185