Molecule SMILES: N=C1NCCCOC1=O
Rotational constants A, B, C (GHz): 2.50148, 1.65809, 1.16402
Dipole moment mu (Debye): 4.9433
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 1060.4087
Zero-point vibrational energy (Hartree): 0.138521
Internal energy at 0 K (Hartree): -455.180622
Internal energy at 298.15 K (Hartree): -455.172642
Enthalpy at 298.15 K (Hartree): -455.171697
Free energy at 298.15 K (Hartree): -455.213501
Heat capacity at 298.15 K (cal/mol K): 30.125
Atomization energy at 0 K (kcal/mol): -1661.454324282
Atomization energy at 298.15 K (kcal/mol): -1671.555336655
Atomization enthalpy at 298.15 K (kcal/mol): -1681.037625154
Atomization free energy at 298.15 K (kcal/mol): -1545.330018778